Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1166 |
1107 |
73.04 |
33.67 |
0.47 |
0.64 |
| 2 |
A' |
693 |
658 |
28.73 |
19.95 |
0.07 |
0.13 |
| 3 |
A' |
378 |
359 |
7.40 |
5.89 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 1118.2 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1062.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.